The mesoscopic dynamics (MesoDyn) method was used to investigate the charge effects and charge matching interactions between surfactant and silicate species on the mesophase structure of SBA-15. The simulation results showed that a uniform hexagonal mesophase of SBA-15 was formed when no charge or one unit positive charge was distributed to the silicate species while 0.093 unit positive charges were distributed to each EO unit of the P123 surfactant. Moreover

the charge effects of surfactant and silicate species both had a significant impact on the mesophase structure of SBA-15. On the one hand

the silicate species with positive charges could promote the formation of surfactant liquid crystal phase. On the other hand

the surfactants with some weak charges could not only put the silicate species in order

but also promote the concentration of silicate species on the interface. The simulation results validated and interpreted the “surfactant/silicate species cooperative formation mechanism” of SBA-15. The MesoDyn method was developed to investigate the formation mechanism of ordered mesoporous molecular sieves. This work could make up for the lack of experimental and characterization technologies.