Surfactants play an important role in the field of coal dust prevention, among which fluorocarbon surfactants have the advantages of low surface tension and have the potential to become mine dust suppressants. In this study, the wettability of fluorocarbon surfactant (OBS) on coal dust was studied from macro experiments, meso dust mist coupling and micro molecular simulation. The results showed that the surface tension of 0.06% OBS was as low as 17.6 mN/m, and the median particle size of coal dust reached 60.25 μm after wetting coal dust. Coal dust particles are easier to bond with each other into large particles, thus promoting settlement; During the meso collision between droplets and coal dust particles, OBS droplets showed excellent wetting and spreading effect, and the droplet state was stable, and the optimal spraying velocity was determined to be 20–30 m/s; At the molecular level, the diffusion coefficient of water molecules in the OBS system is minimally 0.46 Å2/ps, indicating a strong ability to constrain water molecules. The strength and energy of the hydrogen bonds formed with water molecules were greater than those of hydrocarbon surfactants, resulting in the best adsorption of water molecules. Additionally, it was found that the law of attractive and competitive adsorption of different surfactants in wetting coal dust is based on the difference in positive and negative electrostatic potential, where the greater the difference, the stronger the interaction. This provides a theoretical reference for judging the wetting performance of different surfactants at the molecular level.