Charge transport properties of F, OH, OCH3, SH and SCH3-substituted tetra- benz[a,c,h,j]- anthracene derivative molecules have been investigated theoretically at the B3LYP/6-31G** level using Marcus theory. The results showed that at 300 K, the hole or electron transport capability of F or SH-substituted molecules was better obviously than that of OH or OCH3-substituted molecules. The electron transport capability of SCH3-substituted and F or SH-substituted molecules was superior to their hole transport capability, respectively. F, SH or SCH3-substituted tetrabenz[a,c,h,j]-anthracene derivative molecules can be used as electron transport materials. Charge transport properties of F, OH, OCH3, SH and SCH3-substituted tetra- benz [a, c, h, j] - anthracene derivative molecules have been investigated theoretically at the B3LYP / 6-31G ** level using Marcus theory. results showed that at 300 K, the hole or electron transport capability of F or SH-substituted molecules was better obviously than that of OH or OCH3-substituted molecules. The electron transport capability of SCH3-substituted and F or SH-substituted molecules was superior F, SH or SCH3-substituted tetrabenz [a, c, h, j] -anthracene derivative molecules can be used as electron transport materials.