According to Einstein’s equation and Marcus charge transport model, the structures and charge transport rates of six truxene derivative molecules are calculated using the density functional theory at B3LYP/6-31g** theoretical level. The results show that the hole and electron transport rates of the six truxene derivative molecules are 0.018-0.062 and 0.055-0.070 cm2·V-1·s-1, respectively, and the truxene derivative molecule with 3, 8, 13-three octyloxy chains can be designed into dual polarity transport materials. In truxene derivative molecules with three alkoxy chains, introduction of three methoxyl or hydroxyl group could reduce hole and electron transport rate. The introduction of electron-donating groups or conjugated groups would reduce the energy gap of truxene derivative molecules, which meet the requirements for the organic semiconductor.