Leaf functional traits reflect species’ adaptive strategies and habitat requirements. Examining intra-specific variations and their underlying drivers can aid in comprehending species differentiation and adaptation. Here, we investigated the leaf functional traits of Buddleja macrostachya tetraploids and octaploids across 18 sites in the Sino-Himalayan region. The habitat environmental variables were also recorded. In this study, leaf functional traits showed a considerable differentiation in both tetraploid and octaploid B. macrostachya. Redundancy analysis (RDA) revealed that the octaploid cytotypes displayed higher specific leaf area, leaf total nitrogen and phosphorus concentrations, water-use efficiency, and light-use efficiency in contrast to the tetraploid plants. These functional leaf traits exhibited different plasticity levels in both taxa. A positive link was found between habitat altitude and soil total P concentration and the geographic distribution of the B. macrostachya complex, using RDA and Pearson’s correlation. Our findings suggest that both tetraploid and octaploid B. macrostachya exhibited divergent ecological strategies, conservative and acquisitive strategies, respectively. The ecological adaptability of species within the B. macrostachya complex is enhanced by the combination of divergent ecological strategies and high phenotypic plasticity of distinct key ecological traits. Furthermore, abiotic environmental factors influenced the allopatric geographic distribution pattern of the B. macrostachya complex in the Sino-Himalayan region.