Coal dust is a pollutant particle generated during the process of coal development and utilization. It can cause damage to the surrounding environment and human health. In this paper, experimental and molecular dynamics simulations were used to select four surfactants: fatty alcohol polyoxyethylene ether sodium sulfate (AES), sodium dodecyl benzene sulfonate (SDBS), lauryl glucoside (APG-12), and fatty alcohol polyoxyethylene ether (AEO-9). The wettability and adsorption ability of a single surfactant and a combination of surfactants were studied at the macro and micro levels, Laying a foundation for the preparation of binary surfactants. The results show that the anionic nonionic binary composite aqueous solution of 0.07% SDBS and 0.05% AEO-9 can greatly increase the content of hydrophilic functional groups in coal molecules, and its hydrophobic groups can be firmly adsorbed on the pore size of coal dust, effectively solving the problem of poor hydrophilicity and difficult wetting of coal dust. In addition, on the basis of quantitative characterization of micromolecules and macro wetting test, research on foam characteristics has been added to further improve dust suppression efficiency and effectively control air pollution caused by coal mining and use.