Abstract <p>As a major coal producing country, China’s coal gangue is one of the bulk industrial solid wastes. The purpose of this study is to use coal gangue as a planting substrate for <i>Nekemias grossedentata</i> (<i>N. grossedentata</i>), to remediate environmental pollution caused by coal gangue. The analysis focuses on the change of functional substances, stress resistance factors and heavy metals in <i>N. grossedentata</i> during three key periods. The results showed that across three growing periods, compared with native soil, dihydroquercetin (DHQ), myricetin and myricitrin were increased of <i>N. grossedentata</i> growing in coal gangue, while dihydromyricetin (DHM) and total flavonoids were decreased. Particularly, the content of DHQ of <i>N. grossedentata</i> cultivated in coal gangue enhanced 5.23 times than that of the native soil in June, which reaching 1.03 ± 0.11%. While, the content of proline, malondialdehyde (MDA) and soluble sugars are higher under coal gangue at the same growth stage, and the chlorophyll content is exactly the opposite. However, the growth of the plants was unaffected, demonstrating strong stress resistance. The heavy metal content in the leaves of <i>N. grossedentata</i>, except for Cr, does not exceed the permissible limits. This research demonstrates that <i>N. grossedentata</i> can grows in coal gangue and shows strong ability to accumulate important secondary metabolites, represented by DHQ. Based on the excellent ecological and economic benefits of the plant, it is recommended as an ideal candidate for the remediation of coal gangue pollution.</p>