Disclosed is a microscopic comparison and experimental verification method for the wettability of similar surfactants on coal dust, comprising: collecting a coal sample on site from a mining area and analyzing the coal sample by infrared spectroscopy and nuclear magnetic resonance spectroscopy to obtain information on functional groups and carbon structure of coal molecules; S2: constructing a surfactant-coal molecule electrostatic interaction model and analyzing an orbital energy difference and an electrostatic potential difference between surfactant molecules and coal molecules, etc. S6. The invention provides a simple and effective idea for the selection of surfactants.