The structure formation of surface-modi ed nanoparticles during solvent evaporation is investigated by numerical simulation based on the discrete element method (DEM). The interaction forces induced by surface modi ers are considered, in addition to the contact force, Brownian force, capillary force, van der Waals force and hydrodynamic drag force. The e ects of the solvent, the surface modi er and the surface coverage of the modi er on the structure formation process during solvent evaporation and the nal structure of the nanoparticles on the substrate are clari ed. When the a nity between the solvent and the surface modi er is high, the surface-modi ed nanoparticles are well-dispersed in the solvent and the structures of nanoparticles tend to be well-ordered after solvent evaporation. On the other hand, when the surface coverage of the modi er is fairly high, the nal structures of surface-modi ed nanoparticles are relatively disordered even though the nanoparticles are dispersed in the solvent. Such a structure formation mechanism is explained based on the force curve between two nanoparticles during solvent evaporation.