step 1: acquisition of structural data

selecting chemical structures of target compounds without relevant activity data from a public database, and denoting the chemical structures by SMILES numbers;

step 2: determination of a target nuclear receptor

determining a target nuclear receptor based on the disrupting activity of the target compounds to be predicted;

step 3: matching of primary structural alerts

selecting a target nuclear receptor high-throughput screening model based on the determined target nuclear receptor, calculating molecular fingerprints of the target compounds by using a PubChem fingerprints molecular fingerprint database of PaDEL-Descriptor software, and matching a calculated result with primary structural alerts of the target nuclear receptor high-throughput screening model, wherein the primary structural alerts are extracted through substructure frequency analysis and substructure percentage analysis;

step 4: matching of secondary structural alerts

grouping target compounds meeting the primary structural alerts based on the primary structural alerts, and matching the target compounds with secondary structural alerts of the target nuclear receptor high-throughput screening model by using SARpy software; and

step 5: matching of tertiary structural alerts

grouping target compounds meeting both the primary structural alerts and the secondary structural alerts based on the secondary structural alerts, and matching with tertiary structural alerts of the target nuclear receptor high-throughput screening model by using the SARpy software.