Molecular Pharmacognosy is the study of the identification, quality assessment, and production of various active ingredients of traditional Chinese medicine (TCM) at a molecular level. The development of this interdisciplinary and exploratory science has promoted the cross integration of different disciplines such as TCM, molecular biology, agriculture, plant physiology, and plant ecology. The Daodi herbs are synonymous with high quality Chinese medicinal materials. The “Law of the People’s Republic of China on traditional Chinese medicine” clearly stipulates that: Daodi herbs refer to the Chinese medicinal materials that are selected through a long-term clinical application of the traditional Chinese medicine and produced in a specific region to have better quality, curative effect, and higher popularity than those produced in the other regions. In nature, the Daodi herbs are influenced by various genetic and environmental factors. The research on molecular pharmacognosy of the Daodi herbs began in the 1990s, and a lot of progress has been made in the classification and identification of the TCM resources, biosynthesis and regulation of active compounds, and biological production of TCM resources, profoundly changing people’s understanding of the quality and formation process of the Chinese medicinal materials. In 2019, the National Natural Science Foundation of China supported the first major project “TCM geoherbalism” in the field of the traditional Chinese medicine; one of its objectives being investigating the genetic causes of the Daodi herbs and systematically interpret the heritability of its authentic attributes, to provide technical support to establish scientific evaluation system and quality standards, scientifically guide the TCM production and sustainable utilization. It highlights the need for focused molecular pharmacognostical studies. This paper reviewed the research status, main directions, key scientific problems, and the research progress of molecular pharmacognosy of the Daodi herbs, and provides some suggestions on the ongoing research in this field to promote the development of molecular pharmacognosy in the modern research of Daodi herbs. The generation and formation of the Daodi herbs have also undergone a long process of experience and cognition, alongside the origin and development of the TCM. This paper expounded that the phenotype of Daodi herbs can be expressed as the “Optimal shape and High quality” of the Chinese medicinal materials and broadens the scope of identification of the traditional medicinal materials. The core idea is to quantitatively analyze the interaction between genotype and environment and its influence on the quality of TCM resource by obtaining high-quality and repeatable phenotype data. As Daodi herbs have specific genomic structure, gene characteristics, and phenotypic plasticity, topics such as population evolution, formation of complex traits, defense, and totipotency of the plant cells will become the most significant scientific issues in the field of molecular pharmacognosy. In this regard, phenome, high-resolution mass spectrometry imaging, single-cell sequencing, gene editing, and other techniques are expected to be used in the study of the Daodi herbs. The application of new theory and technology of life science will help to quantitatively characterize the “Optimal shape and High quality” characteristics of medicinal materials, and reveal the biological formation mechanism of the Daodi herbs. Based on the “Optimal shape and high quality” characteristics, this paper also suggests active exploration of the transformation ways, such as directional mutant and breeding, establishment of production technology standard system, and grade evaluation system, to promote the high-quality TCM industry.