Aromatics constitute the highest proportion among the four asphalt components.The existing literature contains over 20 types of small mols. used to characterize asphalt aromatics, which presents a challenge in constructing asphalt mol. models.In this investigation, quantum chem. calculations were employed to determine the mol. morphol., mol. polarity, and IR spectrum indicators of asphalt aromaticsBased on principal component anal. and hierarchical clustering, statistical anal. of the aforementioned indicators was conducted to present a recommended scheme for selecting representative mols. of aromatics, thereby reducing the difficulty of constructing asphalt mol. models.The results indicated that N2 was recommended as the representative mol. for aromatics with high mol. weight and long alkane chains, while N3 was recommended as the representative mol. for aromatics with low mol. weightBased on the variations in substituents of aromatics, it was advisable to select one or more of N7, N10, N14 - N16, and N19 as representative mols.The investigation guided the selection of aromatic representative mols. in the construction of asphalt mol. models.For major projects with test data, representative mols. could be adjusted according to the test data.