A serious risk to the production safety of coal mines is coal dust. The wettability of coal may be successfully changed by adding surfactants to water. However, the creation of very effective dust suppressants is constrained by the lack of knowledge about the microscopic interaction mechanism between coal dust and surfactants. In this investigation, we explained macroscopic experimental phenomena from a molecular perspective. The lauryl polyoxyethylene ethers (C12 (EO)n, n = 7,15,23) were selected. The macromolecular model of anthracite with 55 different components was constructed. Surface tension experiments and hydrophilic lipophilic balance (HLB) calculations showed that the ability of surface hydrophilicization followed the order of C12 (EO)7